4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H24F4N6O3 — CID 139474524

IUPAC4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3cncc(COC)n23)C1
InChIInChI=1S/C29H24F4N6O3/c1-3-4-25(40)38-10-8-18(15-38)27-37-26(23-14-34-13-20(16-42-2)39(23)27)21-6-5-17(11-22(21)30)28(41)36-24-12-19(7-9-35-24)29(31,32)33/h5-7,9,11-14,18H,8,10,15-16H2,1-2H3,(H,35,36,41)/t18-/m1/s1
InChIKeyLRDXPPNPQIFKMU-GOSISDBHSA-N
MW580.54 g/mol
LogP4.69
Rot. Bonds6

About 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 139474524) has the molecular formula C29H24F4N6O3 and a molecular weight of 580.54 g/mol. Its IUPAC name is 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID139474524
Molecular FormulaC29H24F4N6O3
Molecular Weight580.54 g/mol
Exact Mass580.18
IUPAC Name4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3cncc(COC)n23)C1
InChIInChI=1S/C29H24F4N6O3/c1-3-4-25(40)38-10-8-18(15-38)27-37-26(23-14-34-13-20(16-42-2)39(23)27)21-6-5-17(11-22(21)30)28(41)36-24-12-19(7-9-35-24)29(31,32)33/h5-7,9,11-14,18H,8,10,15-16H2,1-2H3,(H,35,36,41)/t18-/m1/s1
InChIKeyLRDXPPNPQIFKMU-GOSISDBHSA-N
XLogP4.69
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 139474524) is 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3cncc(COC)n23)C1.
What is the InChIKey of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is LRDXPPNPQIFKMU-GOSISDBHSA-N. The full InChI is InChI=1S/C29H24F4N6O3/c1-3-4-25(40)38-10-8-18(15-38)27-37-26(23-14-34-13-20(16-42-2)39(23)27)21-6-5-17(11-22(21)30)28(41)36-24-12-19(7-9-35-24)29(31,32)33/h5-7,9,11-14,18H,8,10,15-16H2,1-2H3,(H,35,36,41)/t18-/m1/s1.
What are the key properties of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 580.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 139474524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).